REMARK  Name = BDB031641
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.764   1.478   0.558  0.00  0.00    +0.072 A 
ATOM      2  C   LIG    1       -1.772   0.589   0.956  0.00  0.00    +0.071 A 
ATOM      3  C   LIG    1       -2.645  -0.027   0.049  0.00  0.00    +0.022 A 
ATOM      4  C   LIG    1       -3.522  -0.851   0.824  0.00  0.00    +0.077 A 
ATOM      5  C   LIG    1       -3.172  -0.721   2.149  0.00  0.00    +0.102 A 
ATOM      6  C   LIG    1       -2.508   0.254  -1.338  0.00  0.00    -0.040 A 
ATOM      7  C   LIG    1       -3.390  -0.358  -2.395  0.00  0.00    +0.044 C 
ATOM      8  C   LIG    1       -1.499   1.154  -1.733  0.00  0.00    +0.006 A 
ATOM      9  N   LIG    1       -2.125   0.155   2.217  0.00  0.00    -0.358 N 
ATOM     10  H   LIG    1       -1.618   0.412   3.061  0.00  0.00    +0.165 HD
ATOM     11  C   LIG    1       -0.651   1.756  -0.806  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   1  12
ATOM     12  N   LIG    1        0.126   2.126   1.461  0.00  0.00    -0.214 N 
ATOM     13  H   LIG    1        0.599   2.966   1.130  0.00  0.00    +0.174 HD
BRANCH  12  14
ATOM     14  S   LIG    1        1.128   1.225   2.476  0.00  0.00    +0.072 S 
ATOM     15  O   LIG    1        0.301   0.479   3.403  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1        2.137   2.144   2.957  0.00  0.00    -0.150 OA
BRANCH  14  20
ATOM     17  C   LIG    1        4.873   0.048  -1.024  0.00  0.00    +0.044 C 
ATOM     18  C   LIG    1        3.687  -0.394  -0.218  0.00  0.00    -0.049 A 
ATOM     19  C   LIG    1        3.045   0.500   0.648  0.00  0.00    +0.032 A 
ATOM     20  C   LIG    1        1.919   0.084   1.368  0.00  0.00    +0.109 A 
ATOM     21  C   LIG    1        1.435  -1.221   1.249  0.00  0.00    +0.029 A 
ATOM     22  C   LIG    1        2.064  -2.105   0.374  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        3.178  -1.692  -0.360  0.00  0.00    +0.003 A 
ENDBRANCH  14  20
ENDBRANCH  12  14
ENDBRANCH   1  12
BRANCH   4  24
ATOM     24  C   LIG    1       -4.584  -1.684   0.353  0.00  0.00    +0.101 C 
ATOM     25  N   LIG    1       -5.444  -2.362  -0.035  0.00  0.00    -0.191 NA
ENDBRANCH   4  24
TORSDOF 4